CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101086_p0 (1153)

Formula C₃₁H₃₁F₂NO

MW 471.59

InChIKey FCOOXVCEKKFVKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.89

logP 7.3689

PSA 12.47

MR 142.483

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.62107

PM7_Total_Energy_ev -5637.95884

PM7_Electronic_Energy_ev -49191.67337

PM7_Dipole_Debye 2.32188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 498.14

PM7_COSMO_Volue_cubic_ang 585.57

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -4.3755

PM7_Electronigativity_ev 4.3755

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 2.460480690142655

OPENEYE_Name 4-[bis(4-fluorophenyl)methyl]-1-[3-(1-naphthyloxy)propyl]piperidine

SMILES c1ccc2c(c1)cccc2OCCCN3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCOc1cccc2c1cccc2

InChI 1/C31H31F2NO/c32-27-13-9-24(10-14-27)31(25-11-15-28(33)16-12-25)26-17-20-34(21-18-26)19-4-22-35-30-8-3-6-23-5-1-2-7-29(23)30/h1-3,5-16,26,31H,4,17-22H2

InChI_3D 1S/C31H31F2NO/c32-27-13-9-24(10-14-27)31(25-11-15-28(33)16-12-25)26-17-20-34(21-18-26)19-4-22-35-30-8-3-6-23-5-1-2-7-29(23)30/h1-3,5-16,26,31H,4,17-22H2

AuxInfo 1/0/N:1,2,3,28,4,6,5,11,7,8,9,10,12,13,14,15,23,24,29,25,26,30,16,18,19,27,21,22,17,20,31,34,35,32,33/E:(9,10,11,12)(13,14,15,16)(17,18)(20,21)(24,25)(27,28)(32,33)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s3;d7;s8;d9;s10;d4s6;d5s16;s7d8;s9d10;d11s17;s12d13;s14d15;;;s23;s24;s23s24;;s28;s28;s18s19s27;s25s26s29;s20s30;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s30;s31;/rC:.8672,9.5193,0;-.0025,9.0141,0;2.6107,6.5136,0;1.7336,9.0189,0;-.0056,8.0086,0;2.6065,7.5185,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7404,6.0096,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.7397,8.0173,0;.8695,7.5132,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;.8665,10.0193,0;-.4354,9.2642,0;3.0444,6.2648,0;2.1658,9.2702,0;-.4379,7.7575,0;3.0388,7.7697,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7416,5.5096,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL101086_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p0.sdf

Formula	C₃₁H₃₁F₂NO
MW	471.59
InChIKey	FCOOXVCEKKFVKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.89
logP	7.3689
PSA	12.47
MR	142.483
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.62107
PM7_Total_Energy_ev	-5637.95884
PM7_Electronic_Energy_ev	-49191.67337
PM7_Dipole_Debye	2.32188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	498.14
PM7_COSMO_Volue_cubic_ang	585.57
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-4.3755
PM7_Electronigativity_ev	4.3755
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	2.460480690142655
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[3-(1-naphthyloxy)propyl]piperidine
SMILES	c1ccc2c(c1)cccc2OCCCN3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCOc1cccc2c1cccc2
InChI	1/C31H31F2NO/c32-27-13-9-24(10-14-27)31(25-11-15-28(33)16-12-25)26-17-20-34(21-18-26)19-4-22-35-30-8-3-6-23-5-1-2-7-29(23)30/h1-3,5-16,26,31H,4,17-22H2
InChI_3D	1S/C31H31F2NO/c32-27-13-9-24(10-14-27)31(25-11-15-28(33)16-12-25)26-17-20-34(21-18-26)19-4-22-35-30-8-3-6-23-5-1-2-7-29(23)30/h1-3,5-16,26,31H,4,17-22H2
AuxInfo	1/0/N:1,2,3,28,4,6,5,11,7,8,9,10,12,13,14,15,23,24,29,25,26,30,16,18,19,27,21,22,17,20,31,34,35,32,33/E:(9,10,11,12)(13,14,15,16)(17,18)(20,21)(24,25)(27,28)(32,33)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s3;d7;s8;d9;s10;d4s6;d5s16;s7d8;s9d10;d11s17;s12d13;s14d15;;;s23;s24;s23s24;;s28;s28;s18s19s27;s25s26s29;s20s30;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s30;s31;/rC:.8672,9.5193,0;-.0025,9.0141,0;2.6107,6.5136,0;1.7336,9.0189,0;-.0056,8.0086,0;2.6065,7.5185,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7404,6.0096,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.7397,8.0173,0;.8695,7.5132,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;.8665,10.0193,0;-.4354,9.2642,0;3.0444,6.2648,0;2.1658,9.2702,0;-.4379,7.7575,0;3.0388,7.7697,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7416,5.5096,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL101086_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p0.sdf